MMsINC Database Search


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MMsINC code: MMs02218678

Type: Neutral
Formula: C₈H₆F₃N₃O₄S₂

SMILES:

S(=O)(=O)(N)c1cc2S(=O)(=O)NC=Nc2cc1C(F)(F)F

InChI:

InChI=1/C8H6F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-3H,(H,13,14)(H2,12,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.1347 kcal/mol

Physical Properties
Molecular Weight: 329.279 g/mol	logS: -3.26263	SlogP: 0.616	Reactive groups: 0

Topological Properties
Globularity: 0.0697249	Sterimol/B1: 2.98812	Sterimol/B2: 3.32832	Sterimol/B3: 3.39454
Sterimol/B4: 6.06682	Sterimol/L: 11.7985

Surface and Volume Properties
Accessible surface: 421.429	Positive charged surface: 164.1	Negative charged surface: 257.329	Volume: 209.625
Hydrophobic surface: 89.8029	Hydrophilic surface: 331.6261

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02218679
NCID-ZINC01482066